REMARK Name = BDB054015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.808 -0.616 -0.751 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -2.061 -0.071 -0.557 0.00 0.00 -0.260 N ATOM 3 N LIG 1 -3.049 -0.994 -0.646 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -2.419 -2.102 -1.026 0.00 0.00 +0.234 A ATOM 5 C LIG 1 -1.030 -1.937 -1.091 0.00 0.00 +0.091 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.487 0.115 -0.603 0.00 0.00 +0.064 C BRANCH 6 7 ATOM 7 C LIG 1 1.060 -0.068 0.800 0.00 0.00 +0.103 C BRANCH 7 10 ATOM 8 N LIG 1 3.161 0.204 2.017 0.00 0.00 -0.190 N ATOM 9 H LIG 1 2.843 -0.573 2.590 0.00 0.00 +0.176 HD ATOM 10 C LIG 1 2.358 0.689 0.973 0.00 0.00 +0.232 C ATOM 11 O LIG 1 2.670 1.640 0.274 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 S LIG 1 4.426 1.009 2.723 0.00 0.00 +0.045 S ATOM 13 O LIG 1 4.181 2.432 2.691 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 4.607 0.328 3.989 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 5.846 0.604 1.707 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 5.769 1.132 0.283 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 7.040 0.866 -0.531 0.00 0.00 +0.001 C BRANCH 17 19 ATOM 18 C LIG 1 8.229 3.041 0.084 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.318 1.525 -0.008 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 -2.414 1.294 -0.174 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -3.422 1.913 -1.117 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -3.065 2.464 -2.359 0.00 0.00 +0.047 A ATOM 23 CL LIG 1 -1.425 2.505 -2.899 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -4.034 3.006 -3.208 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -5.372 2.996 -2.825 0.00 0.00 +0.042 A ATOM 26 CL LIG 1 -6.566 3.662 -3.870 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -5.752 2.448 -1.604 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.783 1.908 -0.756 0.00 0.00 +0.008 A ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 29 ATOM 29 O LIG 1 -3.075 -3.258 -1.244 0.00 0.00 -0.469 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.492 -3.150 -1.400 0.00 0.00 +0.286 C BRANCH 30 31 ATOM 31 C LIG 1 -5.219 -3.709 -0.196 0.00 0.00 +0.079 A ATOM 32 N LIG 1 -5.779 -4.943 -0.319 0.00 0.00 -0.256 NA ATOM 33 C LIG 1 -6.427 -5.446 0.755 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -6.555 -4.777 1.960 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.980 -3.517 2.075 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -5.301 -2.975 0.986 0.00 0.00 +0.027 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13